2-methyl-N-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine

C20H28F3N5O — CID 12774371

IUPAC2-methyl-N-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
SMILESCn1nc(C(F)(F)F)nc1NCCCCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C20H28F3N5O/c1-27-19(25-18(26-27)20(21,22)23)24-10-3-6-13-29-17-9-7-8-16(14-17)15-28-11-4-2-5-12-28/h7-9,14H,2-6,10-13,15H2,1H3,(H,24,25,26)
InChIKeyKUQYNVPAUDALCO-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.09
Rot. Bonds9

About 2-methyl-N-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine

2-methyl-N-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine (PubChem CID 12774371) has the molecular formula C20H28F3N5O and a molecular weight of 411.47 g/mol. Its IUPAC name is 2-methyl-N-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-methyl-N-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
PubChem CID12774371
Molecular FormulaC20H28F3N5O
Molecular Weight411.47 g/mol
Exact Mass411.22
IUPAC Name2-methyl-N-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
SMILESCn1nc(C(F)(F)F)nc1NCCCCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C20H28F3N5O/c1-27-19(25-18(26-27)20(21,22)23)24-10-3-6-13-29-17-9-7-8-16(14-17)15-28-11-4-2-5-12-28/h7-9,14H,2-6,10-13,15H2,1H3,(H,24,25,26)
InChIKeyKUQYNVPAUDALCO-UHFFFAOYSA-N
XLogP4.09
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The IUPAC name of 2-methyl-N-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine (CID 12774371) is 2-methyl-N-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-methyl-N-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 2-methyl-N-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine is Cn1nc(C(F)(F)F)nc1NCCCCOc1cccc(CN2CCCCC2)c1.
What is the InChIKey of 2-methyl-N-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The InChIKey is KUQYNVPAUDALCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N5O/c1-27-19(25-18(26-27)20(21,22)23)24-10-3-6-13-29-17-9-7-8-16(14-17)15-28-11-4-2-5-12-28/h7-9,14H,2-6,10-13,15H2,1H3,(H,24,25,26).
What are the key properties of 2-methyl-N-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
2-methyl-N-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine has a molecular weight of 411.47 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 12774371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).